/9H2O/9Agua-solo/water CONF166

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF166_orca
O	1.364252	0.420921	0.048842
H	0.403698	0.541153	0.234519
H	1.396331	-0.272330	-0.649088
H	-1.265032	1.834286	0.345698
H	0.086937	-1.566688	2.127140
H	2.102848	-2.205221	-1.434642
O	1.835370	-1.205366	2.209731
H	1.911543	-0.635289	2.980927
O	-2.187668	-0.558405	-1.709403
H	-1.826351	-1.391267	-1.344855
H	1.777073	-0.585095	1.450934
H	-1.535259	-0.289086	-2.363724
O	-0.877194	-1.653224	1.964722
H	-1.140258	-0.761837	1.691765
O	-1.305944	0.865637	0.510545
H	-1.677599	0.461641	-0.300085
O	1.344759	-1.680395	-1.711752
H	0.572892	-2.127976	-1.307293
O	-0.921040	3.528144	0.006831
H	0.010422	3.417918	-0.286342
H	-0.855863	3.947054	0.870284
O	-0.907173	-2.684201	-0.510186
H	-0.908670	-2.385725	0.434542
H	-1.193500	-3.602603	-0.509128
O	1.658274	3.020179	-0.785223
H	1.646597	2.071696	-0.533127
H	1.621746	3.014568	-1.746218

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.985696
O1	H3	0.984242
H4	O15	0.983427
H5	O13	0.981538
H6	O17	0.962773
O7	H11	0.981788
O7	H8	0.962046
O9	H12	0.962448
O9	H10	0.978317
O13	H14	0.968648
O15	H16	0.979010
O17	H18	0.979640
O19	H20	0.982711
O19	H21	0.961917
O22	H23	0.990758
O22	H24	0.962001
O25	H26	0.981483
O25	H27	0.961705

Solvation input


CPCM Dielectric	-0.07170078Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59022053	Eh
Nuclear Repulsion	596.59106325	Eh
Electronic Energy	-1283.18128378	Eh
One Electron Energy	-2135.01861821	Eh
Two Electron Energy	851.83733443	Eh
Potential Energy	-1368.86299833	Eh
Kinetic Energy	682.27277780	Eh
Virial Ratio	2.00632803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93248	0.03920	0.97168
y	-0.53386	-0.21488	-0.74875
z	-0.32205	-0.13593	-0.45798
μ [Debye]			3.32822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59022053	Eh
Dispersion correction	-0.0103774	Eh
Final Single Point Energy	-686.52110666	Eh
CPCM Dielectric	-0.07170078	Eh
Nuclear Repulsion	596.59106325	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF166_orca
O	1.366043	0.419095	0.048177
H	0.406271	0.540939	0.237021
H	1.394181	-0.273013	-0.650989
H	-1.265747	1.833917	0.344731
H	0.086348	-1.566918	2.132020
H	2.103018	-2.206280	-1.426970
O	1.835424	-1.205939	2.211979
H	1.911349	-0.634701	2.982322
O	-2.190620	-0.556577	-1.709630
H	-1.827500	-1.389444	-1.347385
H	1.778767	-0.586765	1.452302
H	-1.541735	-0.286592	-2.366817
O	-0.876904	-1.655054	1.965952
H	-1.140483	-0.762938	1.695113
O	-1.305958	0.865662	0.509771
H	-1.677908	0.461462	-0.300364
O	1.348868	-1.682419	-1.713448
H	0.573617	-2.127915	-1.313727
O	-0.924006	3.529516	0.008442
H	0.004430	3.419363	-0.294795
H	-0.848344	3.945899	0.872407
O	-0.907597	-2.682062	-0.511558
H	-0.902905	-2.386101	0.433681
H	-1.193105	-3.600923	-0.510709
O	1.656140	3.021372	-0.785712
H	1.648794	2.074197	-0.529116
H	1.620757	3.010711	-1.747267

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.985733
O1	H3	0.984194
H4	O15	0.983043
H5	O13	0.981428
H6	O17	0.961895
O7	H11	0.981680
O7	H8	0.962032
O9	H12	0.962205
O9	H10	0.978133
O13	H14	0.968865
O15	H16	0.978797
O17	H18	0.979417
O19	H20	0.982894
O19	H21	0.962047
O22	H23	0.990501
O22	H24	0.962196
O25	H26	0.981344
O25	H27	0.962265

Solvation input


CPCM Dielectric	-0.07170407Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59012031	Eh
Nuclear Repulsion	596.35103812	Eh
Electronic Energy	-1282.94115842	Eh
One Electron Energy	-2134.53737195	Eh
Two Electron Energy	851.59621353	Eh
Potential Energy	-1368.86327895	Eh
Kinetic Energy	682.27315864	Eh
Virial Ratio	2.00632732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93809	0.04058	0.97867
y	-0.53462	-0.21456	-0.74918
z	-0.32170	-0.13638	-0.45808
μ [Debye]			3.34216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59012031	Eh
Dispersion correction	-0.01036852	Eh
Final Single Point Energy	-686.52110668	Eh
CPCM Dielectric	-0.07170407	Eh
Nuclear Repulsion	596.35103812	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF166_orca
O	1.366043	0.419095	0.048177
H	0.406271	0.540939	0.237021
H	1.394181	-0.273013	-0.650989
H	-1.265747	1.833917	0.344731
H	0.086348	-1.566918	2.132020
H	2.103018	-2.206280	-1.426970
O	1.835424	-1.205939	2.211979
H	1.911349	-0.634701	2.982322
O	-2.190620	-0.556577	-1.709630
H	-1.827500	-1.389444	-1.347385
H	1.778767	-0.586765	1.452302
H	-1.541735	-0.286592	-2.366817
O	-0.876904	-1.655054	1.965952
H	-1.140483	-0.762938	1.695113
O	-1.305958	0.865662	0.509771
H	-1.677908	0.461462	-0.300364
O	1.348868	-1.682419	-1.713448
H	0.573617	-2.127915	-1.313727
O	-0.924006	3.529516	0.008442
H	0.004430	3.419363	-0.294795
H	-0.848344	3.945899	0.872407
O	-0.907597	-2.682062	-0.511558
H	-0.902905	-2.386101	0.433681
H	-1.193105	-3.600923	-0.510709
O	1.656140	3.021372	-0.785712
H	1.648794	2.074197	-0.529116
H	1.620757	3.010711	-1.747267

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.985733
O1	H3	0.984194
H4	O15	0.983043
H5	O13	0.981428
H6	O17	0.961895
O7	H11	0.981680
O7	H8	0.962032
O9	H12	0.962205
O9	H10	0.978133
O13	H14	0.968865
O15	H16	0.978797
O17	H18	0.979417
O19	H20	0.982894
O19	H21	0.962047
O22	H23	0.990501
O22	H24	0.962196
O25	H26	0.981344
O25	H27	0.962265

Solvation input


CPCM Dielectric	-0.07170310Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59011356	Eh
Nuclear Repulsion	596.35103812	Eh
Electronic Energy	-1282.94115168	Eh
One Electron Energy	-2134.53676855	Eh
Two Electron Energy	851.59561687	Eh
Potential Energy	-1368.86276125	Eh
Kinetic Energy	682.27264768	Eh
Virial Ratio	2.00632807

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93809	0.04060	0.97869
y	-0.53462	-0.21462	-0.74923
z	-0.32170	-0.13650	-0.45820
μ [Debye]			3.34238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59011356	Eh
Dispersion correction	-0.01036852	Eh
Final Single Point Energy	-686.52109994	Eh
CPCM Dielectric	-0.0717031	Eh
Nuclear Repulsion	596.35103812	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF166_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497166
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results